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IBS-ZINC02338421

 MMsINC code: MMs01836551
Type: Neutral
Formula: C16H16N4O2
SMILES:   O(C)c1ccc(cc1)C(=O)CN(C#N)c1nc(cc(n1)C)C
InChI:   InChI=1/C16H16N4O2/c1-11-8-12(2)19-16(18-11)20(10-17)9-15(21)13-4-6-14(22-3)7-5-13/h4-8H,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -4.02663  SlogP: 2.27242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667616  Sterimol/B1: 2.09312  Sterimol/B2: 3.05828  Sterimol/B3: 4.2551
  Sterimol/B4: 8.96517  Sterimol/L: 17.249 
 
 Surface and Volume Properties
  Accessible surface: 564.662  Positive charged surface: 360.156  Negative charged surface: 204.506  Volume: 287.125
  Hydrophobic surface: 441.8  Hydrophilic surface: 122.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.